Molecule card · MolClass #36112
24799680
24799680: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 24799680Mitochondrial Fusion · compound_name
- MolClass ID
- 36112
- InChIKey
- PENQDTYBGPXENA-UHFFFAOYSA-N
- Canonical SMILES
- OCCC2CN(CCN2(C1CCCCC1))Cc3cccn3c4nccs4
- Standard InChI
- InChI=1S/C20H30N4OS/c25-13-8-19-16-22(11-12-23(19)17-5-2-1-3-6-17)15-18-7-4-10-24(18)20-21-9-14-26-20/h4,7,9-10,14,17,19,25H,1-3,5-6,8,11-13,15-16H2
- Stored Murcko scaffold
- n1ccsc1-n2cccc2CN3CCN(CC3)C4CCCCC4
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 374.545 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.179
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Mitochondrial Fusion
Dataset #19 · 24799680